ethyl 2-(4-tert-butylazepan-1-yl)butanoate

C16H31NO2 — CID 64661071

IUPACethyl 2-(4-tert-butylazepan-1-yl)butanoate
SMILESCCOC(=O)C(CC)N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31NO2/c1-6-14(15(18)19-7-2)17-11-8-9-13(10-12-17)16(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyFHNXKBZDTSEMFQ-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.48
Rot. Bonds4

About ethyl 2-(4-tert-butylazepan-1-yl)butanoate

ethyl 2-(4-tert-butylazepan-1-yl)butanoate (PubChem CID 64661071) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is ethyl 2-(4-tert-butylazepan-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butylazepan-1-yl)butanoate
PubChem CID64661071
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Nameethyl 2-(4-tert-butylazepan-1-yl)butanoate
SMILESCCOC(=O)C(CC)N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31NO2/c1-6-14(15(18)19-7-2)17-11-8-9-13(10-12-17)16(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyFHNXKBZDTSEMFQ-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butylazepan-1-yl)butanoate?
The IUPAC name of ethyl 2-(4-tert-butylazepan-1-yl)butanoate (CID 64661071) is ethyl 2-(4-tert-butylazepan-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(4-tert-butylazepan-1-yl)butanoate?
The canonical SMILES for ethyl 2-(4-tert-butylazepan-1-yl)butanoate is CCOC(=O)C(CC)N1CCCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 2-(4-tert-butylazepan-1-yl)butanoate?
The InChIKey is FHNXKBZDTSEMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-6-14(15(18)19-7-2)17-11-8-9-13(10-12-17)16(3,4)5/h13-14H,6-12H2,1-5H3.
What are the key properties of ethyl 2-(4-tert-butylazepan-1-yl)butanoate?
ethyl 2-(4-tert-butylazepan-1-yl)butanoate has a molecular weight of 269.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butylazepan-1-yl)butanoate is sourced from PubChem (CID 64661071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).